[1-(thian-4-yl)azepan-4-yl]methanamine

C12H24N2S — CID 115036907

IUPAC[1-(thian-4-yl)azepan-4-yl]methanamine
SMILESNCC1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H24N2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-15-9-5-12/h11-12H,1-10,13H2
InChIKeyQJGXNTVBQSLCGS-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.94
Rot. Bonds2

About [1-(thian-4-yl)azepan-4-yl]methanamine

[1-(thian-4-yl)azepan-4-yl]methanamine (PubChem CID 115036907) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is [1-(thian-4-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-(thian-4-yl)azepan-4-yl]methanamine
PubChem CID115036907
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name[1-(thian-4-yl)azepan-4-yl]methanamine
SMILESNCC1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H24N2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-15-9-5-12/h11-12H,1-10,13H2
InChIKeyQJGXNTVBQSLCGS-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(thian-4-yl)azepan-4-yl]methanamine?
The IUPAC name of [1-(thian-4-yl)azepan-4-yl]methanamine (CID 115036907) is [1-(thian-4-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [1-(thian-4-yl)azepan-4-yl]methanamine?
The canonical SMILES for [1-(thian-4-yl)azepan-4-yl]methanamine is NCC1CCCN(C2CCSCC2)CC1.
What is the InChIKey of [1-(thian-4-yl)azepan-4-yl]methanamine?
The InChIKey is QJGXNTVBQSLCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-15-9-5-12/h11-12H,1-10,13H2.
What are the key properties of [1-(thian-4-yl)azepan-4-yl]methanamine?
[1-(thian-4-yl)azepan-4-yl]methanamine has a molecular weight of 228.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thian-4-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 115036907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).